Phytochemical Database for Neurological Disease

Phytochemical Name : Methyl 5,8,11-heptadecatriynoate

Pubchem CID : 582271

Molecular formula: C18H24O2

Molecular weight : 272.400

Canonical SMILES : CCCCCC#CCC#CCC#CCCCC(=O)OC

Synonymes : 5,8,11-Heptadecatriynoic acid methyl ester|5,8,11-Heptadecatriynoic acid, methyl ester|56554-57-5|Methyl 5,8,11-heptadecatriynoate|DTXSID40342471|Methyl 5,8,11-heptadecatriynoate #

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H24O2

Molecular weight (g/mol) : 272.400

Num. heavy atoms : 20

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.610

Num. rotatable bonds : 7

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 84.410

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 4.380

Log P_o/w (XLOGP3) : 4.930

Log P_o/w (WLOGP) : 3.940

Log P_o/w (MLOGP) : 4.380

Log P_o/w (SILICOS-IT) : 5.300

Consensus Log P_o/w : 4.590

Water Solubility

Log S (ESOL) : -4.170

Solubility : 1.83E-02 mg/ml; 6.72E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.220

Solubility : 1.64E-03 mg/ml; 6.03E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.240

Solubility : 1.59E-02 mg/ml; 5.82E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.428

BBB permeant : 0.697

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.265

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Fatty acid esters

Parent Level 1 : Fatty acid methyl esters